[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate

C24H21BrN2O4 — CID 4292362

IUPAC[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCCOc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21BrN2O4/c1-3-30-20-11-8-17(9-12-20)23(28)27-26-15-18-14-19(25)10-13-22(18)31-24(29)21-7-5-4-6-16(21)2/h4-15H,3H2,1-2H3,(H,27,28)
InChIKeySZLYVOKGFKJPKY-UHFFFAOYSA-N
MW481.35 g/mol
LogP5.14
Rot. Bonds7

About [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate

[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate (PubChem CID 4292362) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
PubChem CID4292362
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
SMILESCCOc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1
InChIInChI=1S/C24H21BrN2O4/c1-3-30-20-11-8-17(9-12-20)23(28)27-26-15-18-14-19(25)10-13-22(18)31-24(29)21-7-5-4-6-16(21)2/h4-15H,3H2,1-2H3,(H,27,28)
InChIKeySZLYVOKGFKJPKY-UHFFFAOYSA-N
XLogP5.14
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.35
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-bromo-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6270059
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 5008177
[4-bromo-2-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6161324
[4-bromo-2-[[[2-[(4-propoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 3717303
[4-bromo-2-[(Z)-[(2-phenylmethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6297254
[4-bromo-2-[[[2-(2-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3813427
[4-bromo-2-[(E)-[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 45055320
bis[4-bromo-2-[[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzene-1,2-dicarboxylate
CID 4247539
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-bromo-2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-ethoxybenzoate
CID 5061041
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3742851

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The IUPAC name of [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate (CID 4292362) is [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate is CCOc1ccc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccccc2C)cc1.
What is the InChIKey of [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
The InChIKey is SZLYVOKGFKJPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-3-30-20-11-8-17(9-12-20)23(28)27-26-15-18-14-19(25)10-13-22(18)31-24(29)21-7-5-4-6-16(21)2/h4-15H,3H2,1-2H3,(H,27,28).
What are the key properties of [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate?
[4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate has a molecular weight of 481.35 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[(4-ethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 4292362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).